(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O2 — CID 11064354

IUPAC(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@H](C3(C)CO3)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h11H,4-9H2,1-3H3/t11-,14-,15?/m1/s1
InChIKeyNKNVAYDYQXERHQ-MIHQHQCYSA-N
MW234.34 g/mol
LogP3.26
Rot. Bonds1

About (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11064354) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11064354
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@H](C3(C)CO3)CC[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h11H,4-9H2,1-3H3/t11-,14-,15?/m1/s1
InChIKeyNKNVAYDYQXERHQ-MIHQHQCYSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 162859538
(4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 57402130
7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 73195069
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744
2,2,4,7a-tetramethyl-1,3,6,7-tetrahydroinden-5-one
CID 71398484
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione
CID 12935697
(8R)-5-methyltricyclo[6.2.2.01,6]dodec-5-ene-4,9-dione
CID 138975883
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 24858136

Frequently Asked Questions

What is the IUPAC name of (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11064354) is (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2C[C@H](C3(C)CO3)CC[C@]2(C)CCC1=O.
What is the InChIKey of (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is NKNVAYDYQXERHQ-MIHQHQCYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-12-8-11(15(3)9-17-15)4-6-14(12,2)7-5-13(10)16/h11H,4-9H2,1-3H3/t11-,14-,15?/m1/s1.
What are the key properties of (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11064354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).